N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 628920
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CN2C(=O)CCCC2)C1)C1CC1)C/C(=C/C)/C
• Canonical SMILES: C/C=C(/CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)CN1CCCCC1=O)\C
• InChI: InChI=1S/C19H31N3O2/c1-3-14(2)10-21-11-16(15-7-8-15)17(12-21)20-18(23)13-22-9-5-4-6-19(22)24/h3,15-17H,4-13H2,1-2H3,(H,20,23)/b14-3+/t16-,17+/m1/s1
• InChIKey: VYMCDSKKHVKPPG-DOUXJEOOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(2E)-2-methyl-2-buten-1-yl]-3-pyrrolidinyl}-2-(2-oxo-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.6298485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.075596
• LogD (pH = 7.4): -0.42905906
• Log P: 1.0586301
• 摩尔折射率: 96.0268 cm^3
• 极化性: 37.2394 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.28
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6